GENERAL INFO

Title: 000246575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H32N4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1037.03592787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0036 -0.0045 3.3569 3.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2352 -143.7367 -152.2586 4.3078 -0.0348 0.0078

JOB |

Energies

Energy Value Units
SCF Done: -1037.03595849 Eh
Zero-point correction 0.494058 Eh
Thermal correction to Energy 0.521397 Eh
Thermal correction to Enthalpy 0.522341 Eh
Thermal correction to Gibbs Free Energy 0.435824 Eh
Sum of electronic and zero-point Energies -1036.541901 Eh
Sum of electronic and thermal Energies -1036.514562 Eh
Sum of electronic and thermal Enthalpies -1036.513618 Eh
Sum of electronic and thermal Free Energies -1036.600134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 3.3575 0.0007 3.3575

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8089 -152.8330 -144.1608 -0.0043 -2.9773 -0.0006

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